3-[3-[4-(4-amino-5-piperazin-1-yl-1H-pyrrol-2-yl)-2-pyridinyl]phenyl]propan-1-ol

C22H27N5O — CID 71123046

IUPAC3-[3-[4-(4-amino-5-piperazin-1-yl-1H-pyrrol-2-yl)-2-pyridinyl]phenyl]propan-1-ol
SMILESNc1cc(-c2ccnc(-c3cccc(CCCO)c3)c2)[nH]c1N1CCNCC1
InChIInChI=1S/C22H27N5O/c23-19-15-21(26-22(19)27-10-8-24-9-11-27)18-6-7-25-20(14-18)17-5-1-3-16(13-17)4-2-12-28/h1,3,5-7,13-15,24,26,28H,2,4,8-12,23H2
InChIKeyDBCOCGYBHNOPAF-UHFFFAOYSA-N
MW377.49 g/mol
LogP2.66
Rot. Bonds6

About 3-[3-[4-(4-amino-5-piperazin-1-yl-1H-pyrrol-2-yl)-2-pyridinyl]phenyl]propan-1-ol

3-[3-[4-(4-amino-5-piperazin-1-yl-1H-pyrrol-2-yl)-2-pyridinyl]phenyl]propan-1-ol (PubChem CID 71123046) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 3-[3-[4-(4-amino-5-piperazin-1-yl-1H-pyrrol-2-yl)-2-pyridinyl]phenyl]propan-1-ol.

Molecular Properties

Compound Name3-[3-[4-(4-amino-5-piperazin-1-yl-1H-pyrrol-2-yl)-2-pyridinyl]phenyl]propan-1-ol
PubChem CID71123046
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name3-[3-[4-(4-amino-5-piperazin-1-yl-1H-pyrrol-2-yl)-2-pyridinyl]phenyl]propan-1-ol
SMILESNc1cc(-c2ccnc(-c3cccc(CCCO)c3)c2)[nH]c1N1CCNCC1
InChIInChI=1S/C22H27N5O/c23-19-15-21(26-22(19)27-10-8-24-9-11-27)18-6-7-25-20(14-18)17-5-1-3-16(13-17)4-2-12-28/h1,3,5-7,13-15,24,26,28H,2,4,8-12,23H2
InChIKeyDBCOCGYBHNOPAF-UHFFFAOYSA-N
XLogP2.66
TPSA90.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(4-amino-5-piperazin-1-yl-1H-pyrrol-2-yl)-2-pyridinyl]phenyl]propan-1-ol?
The IUPAC name of 3-[3-[4-(4-amino-5-piperazin-1-yl-1H-pyrrol-2-yl)-2-pyridinyl]phenyl]propan-1-ol (CID 71123046) is 3-[3-[4-(4-amino-5-piperazin-1-yl-1H-pyrrol-2-yl)-2-pyridinyl]phenyl]propan-1-ol.
What is the SMILES notation for 3-[3-[4-(4-amino-5-piperazin-1-yl-1H-pyrrol-2-yl)-2-pyridinyl]phenyl]propan-1-ol?
The canonical SMILES for 3-[3-[4-(4-amino-5-piperazin-1-yl-1H-pyrrol-2-yl)-2-pyridinyl]phenyl]propan-1-ol is Nc1cc(-c2ccnc(-c3cccc(CCCO)c3)c2)[nH]c1N1CCNCC1.
What is the InChIKey of 3-[3-[4-(4-amino-5-piperazin-1-yl-1H-pyrrol-2-yl)-2-pyridinyl]phenyl]propan-1-ol?
The InChIKey is DBCOCGYBHNOPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c23-19-15-21(26-22(19)27-10-8-24-9-11-27)18-6-7-25-20(14-18)17-5-1-3-16(13-17)4-2-12-28/h1,3,5-7,13-15,24,26,28H,2,4,8-12,23H2.
What are the key properties of 3-[3-[4-(4-amino-5-piperazin-1-yl-1H-pyrrol-2-yl)-2-pyridinyl]phenyl]propan-1-ol?
3-[3-[4-(4-amino-5-piperazin-1-yl-1H-pyrrol-2-yl)-2-pyridinyl]phenyl]propan-1-ol has a molecular weight of 377.49 g/mol, XLogP of 2.66, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(4-amino-5-piperazin-1-yl-1H-pyrrol-2-yl)-2-pyridinyl]phenyl]propan-1-ol is sourced from PubChem (CID 71123046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).